ACCESSION: MSBNK-Athens_Univ-AU105802
RECORD_TITLE: Albendazole; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1058

CH$NAME: Albendazole
CH$NAME: methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₅N₃O₂S
CH$EXACT_MASS: 265.0884977
CH$SMILES: CCCSC1=CC2=C(NC(NC(=O)OC)=N2)C=C1
CH$IUPAC: InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)
CH$LINK: CAS 54965-21-8
CH$LINK: CHEBI 16664
CH$LINK: KEGG D00134
CH$LINK: PUBCHEM CID:2082
CH$LINK: INCHIKEY HXHWSAZORRCQMX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 1998
CH$LINK: COMPTOX DTXSID0022563

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.389 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 266.0957
MS$FOCUSED_ION: PRECURSOR_M/Z 266.0958
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-001i-0090000000-917358d7ae7bb7e9dd39
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  191.0139 C8H5N3OS+ 3 191.0148 -4.5
  192.0213 C8H6N3OS+ 3 192.0226 -6.83
  234.0693 C11H12N3OS+ 1 234.0696 -0.92
  235.0718 C10[13]CH12N3OS+ 1 235.0735 -6.95
  236.0657 C11H12N3O[34]S+ 1 236.0659 -0.84
  266.0956 C12H16N3O2S+ 1 266.0958 -0.63
  267.0985 C11[13]CH16N3O2S+ 1 267.0997 -4.56
  268.0921 C12H16N3O2[34]S+ 1 268.0921 0
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  191.0139 37364 17
  192.0213 37296 17
  234.0693 2100988 999
  235.0718 210320 100
  236.0657 65692 31
  266.0956 799292 380
  267.0985 96144 45
  268.0921 24584 11
//